USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 142 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot -40:sc= 0.33 USER MOD Single : A 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 147:sc= -6.84! USER MOD Single : A 14 ASN : amide:sc= -2.41 X(o=-2.4,f=-2.7!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.870 -7.787 -0.656 1.00 0.00 N ATOM 2 CA CYS A 1 16.030 -6.855 -0.549 1.00 0.00 C ATOM 3 C CYS A 1 15.861 -5.719 -1.549 1.00 0.00 C ATOM 4 O CYS A 1 16.241 -5.838 -2.713 1.00 0.00 O ATOM 5 CB CYS A 1 17.323 -7.616 -0.840 1.00 0.00 C ATOM 6 SG CYS A 1 18.570 -7.218 0.413 1.00 0.00 S ATOM 0 H1 CYS A 1 14.984 -8.563 0.027 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.990 -7.272 -0.450 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.825 -8.177 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 1 16.077 -6.442 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.130 -8.689 -0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 1 17.694 -7.354 -1.831 1.00 0.00 H new ATOM 0 HG CYS A 1 18.520 -5.948 0.687 1.00 0.00 H new ATOM 13 N CYS A 2 15.292 -4.620 -1.082 1.00 0.00 N ATOM 14 CA CYS A 2 15.082 -3.457 -1.940 1.00 0.00 C ATOM 15 C CYS A 2 16.420 -2.898 -2.406 1.00 0.00 C ATOM 16 O CYS A 2 16.601 -2.588 -3.584 1.00 0.00 O ATOM 17 CB CYS A 2 14.312 -2.376 -1.180 1.00 0.00 C ATOM 18 SG CYS A 2 12.534 -2.654 -1.374 1.00 0.00 S ATOM 0 H CYS A 2 14.968 -4.505 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 2 14.502 -3.767 -2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 2 14.581 -2.397 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.580 -1.389 -1.558 1.00 0.00 H new ATOM 0 HG CYS A 2 11.878 -1.737 -0.727 1.00 0.00 H new ATOM 23 N ILE A 3 17.358 -2.782 -1.472 1.00 0.00 N ATOM 24 CA ILE A 3 18.686 -2.269 -1.788 1.00 0.00 C ATOM 25 C ILE A 3 19.743 -3.330 -1.515 1.00 0.00 C ATOM 26 O ILE A 3 20.789 -3.363 -2.167 1.00 0.00 O ATOM 27 CB ILE A 3 18.975 -1.023 -0.949 1.00 0.00 C ATOM 28 CG1 ILE A 3 17.984 0.083 -1.322 1.00 0.00 C ATOM 29 CG2 ILE A 3 20.400 -0.543 -1.228 1.00 0.00 C ATOM 30 CD1 ILE A 3 18.023 1.184 -0.261 1.00 0.00 C ATOM 0 H ILE A 3 17.224 -3.035 -0.493 1.00 0.00 H new ATOM 0 HA ILE A 3 18.717 -2.007 -2.846 1.00 0.00 H new ATOM 0 HB ILE A 3 18.871 -1.264 0.109 1.00 0.00 H new ATOM 0 HG12 ILE A 3 18.235 0.496 -2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 3 16.977 -0.327 -1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 3 20.608 0.345 -0.631 1.00 0.00 H new ATOM 0 HG22 ILE A 3 21.107 -1.330 -0.966 1.00 0.00 H new ATOM 0 HG23 ILE A 3 20.502 -0.301 -2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.317 1.971 -0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 3 17.751 0.765 0.708 1.00 0.00 H new ATOM 0 HD13 ILE A 3 19.028 1.601 -0.207 1.00 0.00 H new ATOM 54 N GLY A 5 19.715 -4.685 2.065 1.00 0.00 N ATOM 55 CA GLY A 5 19.817 -4.690 3.522 1.00 0.00 C ATOM 56 C GLY A 5 20.848 -3.675 4.003 1.00 0.00 C ATOM 57 O GLY A 5 21.425 -3.827 5.081 1.00 0.00 O ATOM 0 HA2 GLY A 5 18.845 -4.461 3.959 1.00 0.00 H new ATOM 0 HA3 GLY A 5 20.094 -5.686 3.867 1.00 0.00 H new ATOM 61 N GLU A 6 21.077 -2.640 3.201 1.00 0.00 N ATOM 62 CA GLU A 6 22.040 -1.612 3.558 1.00 0.00 C ATOM 63 C GLU A 6 21.324 -0.317 3.918 1.00 0.00 C ATOM 64 O GLU A 6 21.954 0.660 4.322 1.00 0.00 O ATOM 65 CB GLU A 6 22.993 -1.365 2.388 1.00 0.00 C ATOM 66 CG GLU A 6 22.233 -0.693 1.246 1.00 0.00 C ATOM 67 CD GLU A 6 23.159 -0.487 0.053 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.961 -1.368 -0.208 1.00 0.00 O ATOM 69 OE2 GLU A 6 23.054 0.550 -0.582 1.00 0.00 O1- ATOM 0 H GLU A 6 20.611 -2.494 2.306 1.00 0.00 H new ATOM 0 HA GLU A 6 22.609 -1.952 4.423 1.00 0.00 H new ATOM 0 HB2 GLU A 6 23.823 -0.734 2.708 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.422 -2.308 2.049 1.00 0.00 H new ATOM 0 HG2 GLU A 6 21.381 -1.307 0.954 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.835 0.266 1.578 1.00 0.00 H new ATOM 76 N SER A 7 20.004 -0.315 3.767 1.00 0.00 N ATOM 77 CA SER A 7 19.219 0.867 4.083 1.00 0.00 C ATOM 78 C SER A 7 17.875 0.477 4.692 1.00 0.00 C ATOM 79 O SER A 7 17.612 -0.702 4.935 1.00 0.00 O ATOM 80 CB SER A 7 18.989 1.699 2.819 1.00 0.00 C ATOM 81 OG SER A 7 17.657 1.508 2.369 1.00 0.00 O ATOM 0 H SER A 7 19.462 -1.111 3.431 1.00 0.00 H new ATOM 0 HA SER A 7 19.773 1.460 4.810 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.167 2.754 3.027 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.694 1.403 2.042 1.00 0.00 H new ATOM 0 HG SER A 7 17.329 2.335 1.957 1.00 0.00 H new ATOM 87 N PRO A 8 17.029 1.441 4.941 1.00 0.00 N ATOM 88 CA PRO A 8 15.679 1.205 5.532 1.00 0.00 C ATOM 89 C PRO A 8 14.889 0.154 4.756 1.00 0.00 C ATOM 90 O PRO A 8 14.174 -0.659 5.344 1.00 0.00 O ATOM 91 CB PRO A 8 14.994 2.570 5.442 1.00 0.00 C ATOM 92 CG PRO A 8 16.098 3.570 5.363 1.00 0.00 C ATOM 93 CD PRO A 8 17.274 2.869 4.686 1.00 0.00 C ATOM 0 HA PRO A 8 15.743 0.822 6.551 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.350 2.628 4.565 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.364 2.750 6.313 1.00 0.00 H new ATOM 0 HG2 PRO A 8 15.788 4.445 4.792 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.376 3.920 6.357 1.00 0.00 H new ATOM 0 HD2 PRO A 8 17.306 3.084 3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.227 3.192 5.105 1.00 0.00 H new ATOM 101 N GLY A 9 15.023 0.178 3.434 1.00 0.00 N ATOM 102 CA GLY A 9 14.317 -0.774 2.584 1.00 0.00 C ATOM 103 C GLY A 9 13.367 -0.056 1.633 1.00 0.00 C ATOM 104 O GLY A 9 13.113 1.140 1.780 1.00 0.00 O ATOM 0 H GLY A 9 15.611 0.842 2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.037 -1.359 2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.757 -1.474 3.203 1.00 0.00 H new ATOM 117 N ALA A 11 13.476 1.599 -0.784 1.00 0.00 N ATOM 118 CA ALA A 11 13.869 2.987 -0.978 1.00 0.00 C ATOM 119 C ALA A 11 14.253 3.234 -2.430 1.00 0.00 C ATOM 120 O ALA A 11 15.431 3.355 -2.764 1.00 0.00 O ATOM 121 CB ALA A 11 15.052 3.325 -0.072 1.00 0.00 C ATOM 0 HA ALA A 11 13.023 3.625 -0.723 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.340 4.365 -0.223 1.00 0.00 H new ATOM 0 HB2 ALA A 11 14.767 3.175 0.969 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.894 2.676 -0.315 1.00 0.00 H new ATOM 127 N PRO A 12 13.278 3.316 -3.288 1.00 0.00 N ATOM 128 CA PRO A 12 13.499 3.562 -4.744 1.00 0.00 C ATOM 129 C PRO A 12 14.250 4.863 -4.993 1.00 0.00 C ATOM 130 O PRO A 12 14.037 5.859 -4.299 1.00 0.00 O ATOM 131 CB PRO A 12 12.086 3.628 -5.335 1.00 0.00 C ATOM 132 CG PRO A 12 11.162 3.806 -4.173 1.00 0.00 C ATOM 133 CD PRO A 12 11.856 3.180 -2.967 1.00 0.00 C ATOM 0 HA PRO A 12 14.112 2.783 -5.197 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.995 4.457 -6.037 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.850 2.717 -5.885 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.958 4.862 -3.998 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.203 3.323 -4.362 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.601 3.698 -2.043 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.571 2.136 -2.836 1.00 0.00 H new ATOM 153 N ASN A 14 16.845 5.471 -4.140 1.00 0.00 N ATOM 154 CA ASN A 14 17.647 5.671 -2.941 1.00 0.00 C ATOM 155 C ASN A 14 18.580 4.486 -2.721 1.00 0.00 C ATOM 156 O ASN A 14 18.137 3.340 -2.634 1.00 0.00 O ATOM 157 CB ASN A 14 16.729 5.834 -1.729 1.00 0.00 C ATOM 158 CG ASN A 14 17.501 6.449 -0.568 1.00 0.00 C ATOM 159 OD1 ASN A 14 18.364 7.301 -0.779 1.00 0.00 O ATOM 160 ND2 ASN A 14 17.242 6.066 0.652 1.00 0.00 N ATOM 0 HA ASN A 14 18.248 6.572 -3.068 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.880 6.467 -1.988 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.326 4.865 -1.435 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.755 6.473 1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.526 5.360 0.824 1.00 0.00 H new ATOM 167 N ASP A 15 19.875 4.768 -2.629 1.00 0.00 N ATOM 168 CA ASP A 15 20.861 3.716 -2.416 1.00 0.00 C ATOM 169 C ASP A 15 20.978 2.825 -3.650 1.00 0.00 C ATOM 170 O ASP A 15 21.941 2.930 -4.411 1.00 0.00 O ATOM 171 CB ASP A 15 20.464 2.865 -1.207 1.00 0.00 C ATOM 172 CG ASP A 15 19.859 3.750 -0.120 1.00 0.00 C ATOM 173 OD1 ASP A 15 18.659 3.963 -0.156 1.00 0.00 O ATOM 174 OD2 ASP A 15 20.605 4.201 0.732 1.00 0.00 O1- ATOM 0 H ASP A 15 20.264 5.708 -2.698 1.00 0.00 H new ATOM 0 HA ASP A 15 21.827 4.186 -2.231 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.745 2.103 -1.509 1.00 0.00 H new ATOM 0 HB3 ASP A 15 21.338 2.342 -0.817 1.00 0.00 H new ATOM 179 N TYR A 16 20.001 1.942 -3.831 1.00 0.00 N ATOM 180 CA TYR A 16 20.012 1.024 -4.968 1.00 0.00 C ATOM 181 C TYR A 16 19.741 1.764 -6.273 1.00 0.00 C ATOM 182 O TYR A 16 18.746 2.477 -6.400 1.00 0.00 O ATOM 183 CB TYR A 16 18.947 -0.056 -4.767 1.00 0.00 C ATOM 184 CG TYR A 16 19.220 -1.213 -5.698 1.00 0.00 C ATOM 185 CD1 TYR A 16 20.350 -2.016 -5.498 1.00 0.00 C ATOM 186 CD2 TYR A 16 18.342 -1.489 -6.752 1.00 0.00 C ATOM 187 CE1 TYR A 16 20.602 -3.095 -6.355 1.00 0.00 C ATOM 188 CE2 TYR A 16 18.595 -2.567 -7.610 1.00 0.00 C ATOM 189 CZ TYR A 16 19.724 -3.370 -7.411 1.00 0.00 C ATOM 190 OH TYR A 16 19.973 -4.432 -8.256 1.00 0.00 O ATOM 0 H TYR A 16 19.197 1.842 -3.211 1.00 0.00 H new ATOM 0 HA TYR A 16 21.000 0.567 -5.028 1.00 0.00 H new ATOM 0 HB2 TYR A 16 18.953 -0.399 -3.732 1.00 0.00 H new ATOM 0 HB3 TYR A 16 17.956 0.355 -4.961 1.00 0.00 H new ATOM 0 HD1 TYR A 16 21.027 -1.803 -4.684 1.00 0.00 H new ATOM 0 HD2 TYR A 16 17.469 -0.871 -6.904 1.00 0.00 H new ATOM 0 HE1 TYR A 16 21.473 -3.715 -6.201 1.00 0.00 H new ATOM 0 HE2 TYR A 16 17.919 -2.779 -8.425 1.00 0.00 H new ATOM 0 HH TYR A 16 19.267 -4.484 -8.933 1.00 0.00 H new ATOM 200 N LYS A 17 20.635 1.585 -7.242 1.00 0.00 N ATOM 201 CA LYS A 17 20.482 2.238 -8.536 1.00 0.00 C ATOM 202 C LYS A 17 20.421 3.753 -8.376 1.00 0.00 C ATOM 203 O LYS A 17 20.228 4.484 -9.349 1.00 0.00 O ATOM 204 CB LYS A 17 19.212 1.738 -9.225 1.00 0.00 C ATOM 205 CG LYS A 17 19.411 0.288 -9.669 1.00 0.00 C ATOM 206 CD LYS A 17 18.141 -0.215 -10.356 1.00 0.00 C ATOM 207 CE LYS A 17 18.353 -1.654 -10.831 1.00 0.00 C ATOM 208 NZ LYS A 17 17.109 -2.146 -11.491 1.00 0.00 N1+ ATOM 0 H LYS A 17 21.465 0.999 -7.156 1.00 0.00 H new ATOM 0 HA LYS A 17 21.348 1.991 -9.149 1.00 0.00 H new ATOM 0 HB2 LYS A 17 18.364 1.808 -8.544 1.00 0.00 H new ATOM 0 HB3 LYS A 17 18.982 2.365 -10.086 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.258 0.219 -10.352 1.00 0.00 H new ATOM 0 HG3 LYS A 17 19.644 -0.338 -8.808 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.299 -0.169 -9.666 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.894 0.426 -11.202 1.00 0.00 H new ATOM 0 HE2 LYS A 17 19.190 -1.699 -11.528 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.607 -2.294 -9.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.251 -3.124 -11.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.321 -2.117 -10.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.886 -1.541 -12.307 1.00 0.00 H new ATOM 222 N CYS A 18 20.589 4.219 -7.144 1.00 0.00 N ATOM 223 CA CYS A 18 20.555 5.647 -6.867 1.00 0.00 C ATOM 224 C CYS A 18 21.649 6.025 -5.875 1.00 0.00 C ATOM 225 O CYS A 18 21.642 5.572 -4.730 1.00 0.00 O ATOM 226 CB CYS A 18 19.195 6.039 -6.295 1.00 0.00 C ATOM 227 SG CYS A 18 18.212 6.865 -7.573 1.00 0.00 S ATOM 0 H CYS A 18 20.749 3.631 -6.326 1.00 0.00 H new ATOM 0 HA CYS A 18 20.723 6.181 -7.802 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.672 5.153 -5.936 1.00 0.00 H new ATOM 0 HB3 CYS A 18 19.327 6.701 -5.439 1.00 0.00 H new ATOM 0 HG CYS A 18 17.054 7.195 -7.084 1.00 0.00 H new ATOM 244 N LYS A 20 21.842 8.353 -4.263 1.00 0.00 N ATOM 245 CA LYS A 20 21.242 9.237 -3.272 1.00 0.00 C ATOM 246 C LYS A 20 21.205 8.566 -1.903 1.00 0.00 C ATOM 247 O LYS A 20 20.936 9.211 -0.890 1.00 0.00 O ATOM 248 CB LYS A 20 19.821 9.612 -3.699 1.00 0.00 C ATOM 249 CG LYS A 20 19.877 10.463 -4.970 1.00 0.00 C ATOM 250 CD LYS A 20 18.456 10.830 -5.402 1.00 0.00 C ATOM 251 CE LYS A 20 18.513 11.686 -6.669 1.00 0.00 C ATOM 252 NZ LYS A 20 17.129 12.035 -7.095 1.00 0.00 N1+ ATOM 0 HA LYS A 20 21.851 10.139 -3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.234 8.711 -3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.324 10.164 -2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.458 11.367 -4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.380 9.914 -5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.876 9.926 -5.587 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.951 11.375 -4.604 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.087 12.593 -6.482 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.024 11.144 -7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.167 12.617 -7.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.595 11.164 -7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.657 12.569 -6.337 1.00 0.00 H new ATOM 266 N GLY A 21 21.476 7.265 -1.881 1.00 0.00 N ATOM 267 CA GLY A 21 21.470 6.513 -0.633 1.00 0.00 C ATOM 268 C GLY A 21 22.888 6.169 -0.191 1.00 0.00 C ATOM 269 O GLY A 21 23.863 6.591 -0.814 1.00 0.00 O ATOM 0 H GLY A 21 21.701 6.713 -2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.975 7.096 0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.893 5.597 -0.760 1.00 0.00 H new ATOM 273 N ARG A 22 22.997 5.397 0.886 1.00 0.00 N ATOM 274 CA ARG A 22 24.301 5.002 1.401 1.00 0.00 C ATOM 275 C ARG A 22 24.322 3.513 1.728 1.00 0.00 C ATOM 276 O ARG A 22 23.320 2.950 2.168 1.00 0.00 O ATOM 277 CB ARG A 22 24.630 5.807 2.655 1.00 0.00 C ATOM 278 CG ARG A 22 24.866 7.268 2.272 1.00 0.00 C ATOM 279 CD ARG A 22 25.136 8.087 3.532 1.00 0.00 C ATOM 280 NE ARG A 22 25.368 9.484 3.182 1.00 0.00 N ATOM 281 CZ ARG A 22 25.548 10.405 4.123 1.00 0.00 C ATOM 282 NH1 ARG A 22 25.523 10.065 5.383 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 25.751 11.649 3.785 1.00 0.00 N ATOM 0 H ARG A 22 22.203 5.035 1.415 1.00 0.00 H new ATOM 0 HA ARG A 22 25.049 5.202 0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 22 23.812 5.735 3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 22 25.516 5.399 3.141 1.00 0.00 H new ATOM 0 HG2 ARG A 22 25.711 7.344 1.588 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.996 7.663 1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 22 24.289 8.011 4.213 1.00 0.00 H new ATOM 0 HD3 ARG A 22 26.004 7.687 4.056 1.00 0.00 H new ATOM 0 HE ARG A 22 25.392 9.758 2.200 1.00 0.00 H new ATOM 0 HH11 ARG A 22 25.365 9.092 5.646 1.00 0.00 H new ATOM 0 HH12 ARG A 22 25.661 10.772 6.105 1.00 0.00 H new ATOM 0 HH21 ARG A 22 25.771 11.913 2.800 1.00 0.00 H new ATOM 0 HH22 ARG A 22 25.889 12.357 4.506 1.00 0.00 H new ATOM 297 N GLY A 23 25.471 2.880 1.514 1.00 0.00 N ATOM 298 CA GLY A 23 25.609 1.457 1.792 1.00 0.00 C ATOM 299 C GLY A 23 26.884 0.901 1.168 1.00 0.00 C ATOM 300 O GLY A 23 27.605 1.607 0.463 1.00 0.00 O ATOM 0 H GLY A 23 26.313 3.327 1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.625 1.293 2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.744 0.921 1.401 1.00 0.00 H new ATOM 304 N PRO A 24 27.169 -0.346 1.419 1.00 0.00 N ATOM 305 CA PRO A 24 28.384 -1.024 0.878 1.00 0.00 C ATOM 306 C PRO A 24 28.489 -0.888 -0.638 1.00 0.00 C ATOM 307 O PRO A 24 29.578 -0.710 -1.182 1.00 0.00 O ATOM 308 CB PRO A 24 28.198 -2.489 1.289 1.00 0.00 C ATOM 309 CG PRO A 24 27.269 -2.458 2.456 1.00 0.00 C ATOM 310 CD PRO A 24 26.359 -1.249 2.247 1.00 0.00 C ATOM 0 HA PRO A 24 29.304 -0.586 1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 24 27.782 -3.077 0.471 1.00 0.00 H new ATOM 0 HB3 PRO A 24 29.151 -2.946 1.557 1.00 0.00 H new ATOM 0 HG2 PRO A 24 26.687 -3.378 2.514 1.00 0.00 H new ATOM 0 HG3 PRO A 24 27.822 -2.371 3.391 1.00 0.00 H new ATOM 0 HD2 PRO A 24 25.431 -1.527 1.747 1.00 0.00 H new ATOM 0 HD3 PRO A 24 26.084 -0.786 3.194 1.00 0.00 H new ATOM 318 N GLY A 25 27.347 -0.969 -1.316 1.00 0.00 N ATOM 319 CA GLY A 25 27.321 -0.851 -2.769 1.00 0.00 C ATOM 320 C GLY A 25 25.893 -0.680 -3.274 1.00 0.00 C ATOM 321 O GLY A 25 24.968 -0.473 -2.489 1.00 0.00 O ATOM 0 H GLY A 25 26.434 -1.115 -0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.926 0.001 -3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 25 27.766 -1.739 -3.218 1.00 0.00 H new ATOM 325 N GLY A 26 25.720 -0.767 -4.588 1.00 0.00 N ATOM 326 CA GLY A 26 24.398 -0.621 -5.186 1.00 0.00 C ATOM 327 C GLY A 26 24.001 0.849 -5.282 1.00 0.00 C ATOM 328 O GLY A 26 22.848 1.172 -5.562 1.00 0.00 O ATOM 0 H GLY A 26 26.472 -0.937 -5.255 1.00 0.00 H new ATOM 0 HA2 GLY A 26 24.393 -1.068 -6.180 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.663 -1.162 -4.589 1.00 0.00 H new ATOM 332 N CYS A 27 24.963 1.737 -5.050 1.00 0.00 N ATOM 333 CA CYS A 27 24.696 3.169 -5.111 1.00 0.00 C ATOM 334 C CYS A 27 23.929 3.515 -6.383 1.00 0.00 C ATOM 335 O CYS A 27 22.762 3.901 -6.327 1.00 0.00 O ATOM 336 CB CYS A 27 26.010 3.949 -5.081 1.00 0.00 C ATOM 337 SG CYS A 27 25.764 5.576 -5.836 1.00 0.00 S ATOM 0 H CYS A 27 25.926 1.493 -4.820 1.00 0.00 H new ATOM 0 HA CYS A 27 24.092 3.443 -4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 27 26.355 4.062 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 27 26.783 3.400 -5.618 1.00 0.00 H new ATOM 0 HG CYS A 27 26.881 6.240 -5.809 1.00 0.00 H new